methyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate

C28H34N2O14 — CID 139091980

IUPACmethyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate
SMILESCOC(=O)[C@]12CO[C@@](C)(C(C)=O)N1C(=O)[C@@]1(CCOC1=O)C2.COC(=O)[C@]12CO[C@@](C)(C(C)=O)N1C(=O)[C@@]1(CCOC1=O)C2
InChIInChI=1S/2C14H17NO7/c2*1-8(16)12(2)15-9(17)13(4-5-21-10(13)18)6-14(15,7-22-12)11(19)20-3/h2*4-7H2,1-3H3/t2*12-,13+,14-/m00/s1
InChIKeyUKRYFGJOKCDTQV-FEHBAXHNSA-N
MW622.58 g/mol
LogP-1.20
Rot. Bonds4

About methyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate

methyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate (PubChem CID 139091980) has the molecular formula C28H34N2O14 and a molecular weight of 622.58 g/mol. Its IUPAC name is methyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate
PubChem CID139091980
Molecular FormulaC28H34N2O14
Molecular Weight622.58 g/mol
Exact Mass622.20
IUPAC Namemethyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate
SMILESCOC(=O)[C@]12CO[C@@](C)(C(C)=O)N1C(=O)[C@@]1(CCOC1=O)C2.COC(=O)[C@]12CO[C@@](C)(C(C)=O)N1C(=O)[C@@]1(CCOC1=O)C2
InChIInChI=1S/2C14H17NO7/c2*1-8(16)12(2)15-9(17)13(4-5-21-10(13)18)6-14(15,7-22-12)11(19)20-3/h2*4-7H2,1-3H3/t2*12-,13+,14-/m00/s1
InChIKeyUKRYFGJOKCDTQV-FEHBAXHNSA-N
XLogP-1.20
TPSA198.42 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.58
LogP ≤ 5-1.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate with MolForge

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Related Compounds

methyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate
CID 53497199

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate?
The IUPAC name of methyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate (CID 139091980) is methyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate.
What is the SMILES notation for methyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate?
The canonical SMILES for methyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate is COC(=O)[C@]12CO[C@@](C)(C(C)=O)N1C(=O)[C@@]1(CCOC1=O)C2.COC(=O)[C@]12CO[C@@](C)(C(C)=O)N1C(=O)[C@@]1(CCOC1=O)C2.
What is the InChIKey of methyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate?
The InChIKey is UKRYFGJOKCDTQV-FEHBAXHNSA-N. The full InChI is InChI=1S/2C14H17NO7/c2*1-8(16)12(2)15-9(17)13(4-5-21-10(13)18)6-14(15,7-22-12)11(19)20-3/h2*4-7H2,1-3H3/t2*12-,13+,14-/m00/s1.
What are the key properties of methyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate?
methyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate has a molecular weight of 622.58 g/mol, XLogP of -1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate is sourced from PubChem (CID 139091980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).